1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea

C22H23F3N4OS — CID 173396920

IUPAC1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCCCOc1cc(=NC(=S)NCc2cccc(C(F)(F)F)c2)cnn1C1C=CCC=C1
InChIInChI=1S/C22H23F3N4OS/c1-2-11-30-20-13-18(15-27-29(20)19-9-4-3-5-10-19)28-21(31)26-14-16-7-6-8-17(12-16)22(23,24)25/h4-10,12-13,15,19H,2-3,11,14H2,1H3,(H,26,31)
InChIKeyNXXJPTQYKWPCBD-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.72
Rot. Bonds6

About 1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea

1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 173396920) has the molecular formula C22H23F3N4OS and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID173396920
Molecular FormulaC22H23F3N4OS
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC Name1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCCCOc1cc(=NC(=S)NCc2cccc(C(F)(F)F)c2)cnn1C1C=CCC=C1
InChIInChI=1S/C22H23F3N4OS/c1-2-11-30-20-13-18(15-27-29(20)19-9-4-3-5-10-19)28-21(31)26-14-16-7-6-8-17(12-16)22(23,24)25/h4-10,12-13,15,19H,2-3,11,14H2,1H3,(H,26,31)
InChIKeyNXXJPTQYKWPCBD-UHFFFAOYSA-N
XLogP4.72
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea
CID 173419000
1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 35766929
(1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde
CID 173397033
1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344336
3-amino-4-propoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 110496645
1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344331
2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268061
1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 27042254
2-propoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 106451262
N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 62512867
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111224999
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea (CID 173396920) is 1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea is CCCOc1cc(=NC(=S)NCc2cccc(C(F)(F)F)c2)cnn1C1C=CCC=C1.
What is the InChIKey of 1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is NXXJPTQYKWPCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4OS/c1-2-11-30-20-13-18(15-27-29(20)19-9-4-3-5-10-19)28-21(31)26-14-16-7-6-8-17(12-16)22(23,24)25/h4-10,12-13,15,19H,2-3,11,14H2,1H3,(H,26,31).
What are the key properties of 1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 448.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexa-2,5-dien-1-yl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 173396920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).